3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C19H16F3N5O3S — CID 175784288

IUPAC3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC2CC1CN2c1ccc(-c2noc(C(F)(F)F)n2)cn1
InChIInChI=1S/C19H16F3N5O3S/c20-19(21,22)18-24-17(25-30-18)12-6-7-16(23-9-12)26-10-14-8-13(26)11-27(14)31(28,29)15-4-2-1-3-5-15/h1-7,9,13-14H,8,10-11H2
InChIKeyONBGLVAJTVPFEY-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.80
Rot. Bonds4

About 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 175784288) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID175784288
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC Name3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC2CC1CN2c1ccc(-c2noc(C(F)(F)F)n2)cn1
InChIInChI=1S/C19H16F3N5O3S/c20-19(21,22)18-24-17(25-30-18)12-6-7-16(23-9-12)26-10-14-8-13(26)11-27(14)31(28,29)15-4-2-1-3-5-15/h1-7,9,13-14H,8,10-11H2
InChIKeyONBGLVAJTVPFEY-UHFFFAOYSA-N
XLogP2.80
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2-diphenylethanone
CID 176862738
N-naphthalen-1-yl-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 175784465
3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714
[5-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone
CID 176862686
3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 175784176
3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461752
6-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 175784314
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
CID 146461708
3-[6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461397
3-[6-[(3R)-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903079
3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 165130426
3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71556647

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 175784288) is 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is O=S(=O)(c1ccccc1)N1CC2CC1CN2c1ccc(-c2noc(C(F)(F)F)n2)cn1.
What is the InChIKey of 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is ONBGLVAJTVPFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3S/c20-19(21,22)18-24-17(25-30-18)12-6-7-16(23-9-12)26-10-14-8-13(26)11-27(14)31(28,29)15-4-2-1-3-5-15/h1-7,9,13-14H,8,10-11H2.
What are the key properties of 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 451.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 175784288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).